CID 170645728

C10H8BNO — CID 170645728

IUPAC—
SMILES[B]C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C10H8BNO/c1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3
InChIKeyUWIGJUAOEXKCDC-UHFFFAOYSA-N
MW168.99 g/mol
LogP1.79
Rot. Bonds1

About CID 170645728

CID 170645728 (PubChem CID 170645728) has the molecular formula C10H8BNO and a molecular weight of 168.99 g/mol.

Molecular Properties

Compound NameCID 170645728
PubChem CID170645728
Molecular FormulaC10H8BNO
Molecular Weight168.99 g/mol
Exact Mass169.07
IUPAC Name—
SMILES[B]C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C10H8BNO/c1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3
InChIKeyUWIGJUAOEXKCDC-UHFFFAOYSA-N
XLogP1.79
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
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methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468
cyclooctyl-(2-methyl-1H-indol-3-yl)methanone
CID 65018781

Frequently Asked Questions

What is the IUPAC name of CID 170645728?
The IUPAC name of CID 170645728 (CID 170645728) is not available.
What is the SMILES notation for CID 170645728?
The canonical SMILES for CID 170645728 is [B]C(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of CID 170645728?
The InChIKey is UWIGJUAOEXKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO/c1-6-9(10(11)13)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3.
What are the key properties of CID 170645728?
CID 170645728 has a molecular weight of 168.99 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170645728 is sourced from PubChem (CID 170645728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).